CID 7017891

L-glutamine, n2-((1,1-dimethylethoxy)carbonyl)-, 4-nitrophenyl ester

Structural Information

Molecular Formula
C16H21N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1
InChIKey
HJMMCTZLXOVMFB-LBPRGKRZSA-N
Compound name
(4-nitrophenyl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

367.13794 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14522 180.7
[M+Na]+ 390.12716 182.6
[M-H]- 366.13066 183.2
[M+NH4]+ 385.17176 193.4
[M+K]+ 406.10110 179.0
[M+H-H2O]+ 350.13520 177.7
[M+HCOO]- 412.13614 195.4
[M+CH3COO]- 426.15179 212.1
[M+Na-2H]- 388.11261 183.2
[M]+ 367.13739 181.0
[M]- 367.13849 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe